CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01382 (1558)

Formula C₁₃H₁₅N₃O₄S

MW 309.34

InChIKey QFWPJPIVLCBXFJ-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 2.4564

PSA 98.79

MR 76.3367

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.85467

PM7_Total_Energy_ev -3713.72825

PM7_Electronic_Energy_ev -25064.28551

PM7_Dipole_Debye 9.52807

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.42

PM7_LUMO_Energy_ev -0.894

PM7_COSMO_Area_square_ang 311.95

PM7_COSMO_Volue_cubic_ang 344.04

PM7_Electron_Affinity_ev 0.894

PM7_Ionization_Energy_ev 9.42

PM7_Energy_Gap_ev 8.526

PM7_Global_Hardness_ev 4.263

PM7_Global_Softness_ev 0.23457658925639222

PM7_Chemical_Potential_ev -5.157

PM7_Electronigativity_ev 5.157

PM7_Back_Donation_Energy_ev -1.06575

PM7_Electrophilicity_ev 3.1192410274454607

OPENEYE_Name ~{N}-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide

SMILES c1ccc(cc1)S(=O)(=O)Nc2ncc(cn2)OCCOC

Canonical_SMILES COCCOc1cnc(nc1)NS(=O)(=O)c1ccccc1

InChI 1/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)/f/h16H

InChI_3D 1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)

AuxInfo 1/1/N:11,1,2,3,4,5,13,12,6,7,8,9,10,14,15,16,17,18,20,19,21/E:(3,4)(5,6)(9,10)(14,15)(17,18)/F:m/E:m/CRV:21.6/rA:36nCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;;;s12;s6d10;d7s10;s10;;;s8s12;s11s13;s9s16d17d18;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s13;s13;s16;/rC:2.6139,5.513,0;3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;0,1.0051,0;.8674,-.4976,0;;2.608,3.5026,0;1.7348,1.0051,0;-.8598,-4.5012,0;-.864,-1.5012,0;-.8626,-2.5012,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.6052,2.4997,0;1.6052,2.5055,0;-.8653,-.5012,0;-.8612,-3.5012,0;2.6052,2.5026,0;2.6153,6.013,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-.4337,1.2538,0;.8674,-.9976,0;-1.3598,-4.5019,0;-.3598,-4.5005,0;-.8591,-5.0012,0;-1.364,-1.5019,0;-.364,-1.5005,0;-.3626,-2.5005,0;-1.3626,-2.5019,0;3.0346,1.2513,0;

Duplicates DB01382

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01382.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01382.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01382.sdf

Formula	C₁₃H₁₅N₃O₄S
MW	309.34
InChIKey	QFWPJPIVLCBXFJ-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	2.4564
PSA	98.79
MR	76.3367
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.85467
PM7_Total_Energy_ev	-3713.72825
PM7_Electronic_Energy_ev	-25064.28551
PM7_Dipole_Debye	9.52807
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.42
PM7_LUMO_Energy_ev	-0.894
PM7_COSMO_Area_square_ang	311.95
PM7_COSMO_Volue_cubic_ang	344.04
PM7_Electron_Affinity_ev	0.894
PM7_Ionization_Energy_ev	9.42
PM7_Energy_Gap_ev	8.526
PM7_Global_Hardness_ev	4.263
PM7_Global_Softness_ev	0.23457658925639222
PM7_Chemical_Potential_ev	-5.157
PM7_Electronigativity_ev	5.157
PM7_Back_Donation_Energy_ev	-1.06575
PM7_Electrophilicity_ev	3.1192410274454607
OPENEYE_Name	~{N}-[5-(2-methoxyethoxy)pyrimidin-2-yl]benzenesulfonamide
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ncc(cn2)OCCOC
Canonical_SMILES	COCCOc1cnc(nc1)NS(=O)(=O)c1ccccc1
InChI	1/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)/f/h16H
InChI_3D	1S/C13H15N3O4S/c1-19-7-8-20-11-9-14-13(15-10-11)16-21(17,18)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H,14,15,16)
AuxInfo	1/1/N:11,1,2,3,4,5,13,12,6,7,8,9,10,14,15,16,17,18,20,19,21/E:(3,4)(5,6)(9,10)(14,15)(17,18)/F:m/E:m/CRV:21.6/rA:36nCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6s7;d4s5;;;;s12;s6d10;d7s10;s10;;;s8s12;s11s13;s9s16d17d18;s1;s2;s3;s4;s5;s6;s7;s11;s11;s11;s12;s12;s13;s13;s16;/rC:2.6139,5.513,0;3.4799,5.013,0;1.7449,5.018,0;3.477,4.0078,0;1.742,4.0128,0;0,1.0051,0;.8674,-.4976,0;;2.608,3.5026,0;1.7348,1.0051,0;-.8598,-4.5012,0;-.864,-1.5012,0;-.8626,-2.5012,0;.8674,1.5126,0;1.7348,0,0;2.6023,1.5026,0;3.6052,2.4997,0;1.6052,2.5055,0;-.8653,-.5012,0;-.8612,-3.5012,0;2.6052,2.5026,0;2.6153,6.013,0;3.9133,5.2623,0;1.313,5.2699,0;3.91,3.7578,0;1.3076,3.7653,0;-.4337,1.2538,0;.8674,-.9976,0;-1.3598,-4.5019,0;-.3598,-4.5005,0;-.8591,-5.0012,0;-1.364,-1.5019,0;-.364,-1.5005,0;-.3626,-2.5005,0;-1.3626,-2.5019,0;3.0346,1.2513,0;
Duplicates	DB01382
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01382.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01382.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01382.sdf